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PUBCHEM-ZINC03871259

 MMsINC code: MMs03080330
Type: Neutral
Formula: C16H26N7O6P
SMILES:   P1(OC2C(OC(n3c4ncnc(N)c4nc3NCCCCCCN)C2O)CO1)(O)=O
InChI:   InChI=1/C16H26N7O6P/c17-5-3-1-2-4-6-19-16-22-10-13(18)20-8-21-14(10)23(16)15-11(24)12-9(28-15)7-27-30(25,26)29-12/h8-9,11-12,15,24H,1-7,17H2,(H,19,22)(H,25,26)(H2,18,20,21)/t9-,11-,12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.401 g/mol  logS: -2.34346  SlogP: -0.8611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032196  Sterimol/B1: 3.65495  Sterimol/B2: 3.84154  Sterimol/B3: 4.22265
  Sterimol/B4: 9.14784  Sterimol/L: 21.2153 
 
 Surface and Volume Properties
  Accessible surface: 712.618  Positive charged surface: 545.679  Negative charged surface: 166.939  Volume: 378.75
  Hydrophobic surface: 325.452  Hydrophilic surface: 387.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.